Molecule card · MolClass #40057
17510700
17510700: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17510700Mitochondrial Fusion · compound_name
- MolClass ID
- 40057
- InChIKey
- BRDWSRHFGGHGAV-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)N4C(N)=C(C#N)C(c2cccc1ccccc12)C=3C(=O)CC(CC=34)c5ccccc5
- Standard InChI
- InChI=1S/C28H26N4O/c1-31(2)32-24-15-20(18-9-4-3-5-10-18)16-25(33)27(24)26(23(17-29)28(32)30)22-14-8-12-19-11-6-7-13-21(19)22/h3-14,20,26H,15-16,30H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]C3=C(NC=CC3c4cccc5ccccc54)C2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.318
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17510700